ergo
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#include <stdio.h>
#include <unistd.h>
#include <memory>
#include <limits>
#include "integrals_1el_potential.h"
#include "integrals_1el_single.h"
#include "integrals_general.h"
#include "matrix_typedefs.h"
#include "integral_matrix_wrappers.h"
#include "matrix_utilities.h"
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static void | preparePermutations (const BasisInfoStruct &basisInfo, mat::SizesAndBlocks &sizeBlockInfo, std::vector< int > &permutation, std::vector< int > &inversePermutation) |
static int | test_S_V_comparison (const IntegralInfo &integralInfo) |
static int | test_V_by_explicit_comparison (const IntegralInfo &integralInfo) |
static int | test_V_by_explicit_comparison_tight (const IntegralInfo &integralInfo) |
int | main (int argc, char *argv[]) |
Tests the potential energy matrix construction. The purpose of the test in its current form is mostly to verify compilation correctness.
int main | ( | int | argc, |
char * | argv[] | ||
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References getMatrixPermutation(), BasisInfoStruct::noOfBasisFuncs, and prepareMatrixSizesAndBlocks().
Referenced by test_S_V_comparison(), test_V_by_explicit_comparison(), and test_V_by_explicit_comparison_tight().
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References Molecule::addAtom(), BasisInfoStruct::addBasisfuncsForMolecule(), Atom::charge, compute_V_matrix_full(), compute_V_sparse(), compute_V_sparse_hierarchical(), Atom::coords, do_1e_repulsion_integral_using_symb_info(), get_product_simple_primitives(), Molecule::getAtom(), Molecule::getAtomListPtr(), Molecule::getNoOfAtoms(), BasisInfoStruct::noOfBasisFuncs, preparePermutations(), and template_blas_fabs().
Referenced by main().
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References Molecule::addAtom(), BasisInfoStruct::addBasisfuncsForMolecule(), Atom::charge, compute_V_sparse(), Atom::coords, do_1e_repulsion_integral_using_symb_info(), get_product_simple_primitives(), Molecule::getAtom(), Molecule::getNoOfAtoms(), BasisInfoStruct::noOfBasisFuncs, preparePermutations(), and template_blas_fabs().
Referenced by main().